CID 180093

Panaxyne epoxide

Structural Information

Molecular Formula

C₁₄H₁₈O

SMILES

C=CCCCCCC1C(O1)CC#CC#C

InChI

InChI=1S/C14H18O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2-3,13-14H,1,5,7-8,10-12H2

InChIKey

TVKDYKYMRUCXKP-UHFFFAOYSA-N

Compound name

2-hept-6-enyl-3-penta-2,4-diynyloxirane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 202.13577 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.14305	142.7
[M+Na]+	225.12499	159.8
[M-H]-	201.12849	149.1
[M+NH4]+	220.16959	154.6
[M+K]+	241.09893	151.6
[M+H-H2O]+	185.13303	132.7
[M+HCOO]-	247.13397	154.6
[M+CH3COO]-	261.14962	214.4
[M+Na-2H]-	223.11044	147.7
[M]+	202.13522	141.6
[M]-	202.13632	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe